Reference : The Threshold Photoelectron Spectrum of Geminal Chloro-Fluoro-ethene (1,1-C2H2FCl) is...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/165285
The Threshold Photoelectron Spectrum of Geminal Chloro-Fluoro-ethene (1,1-C2H2FCl) isomer. Experiment and Theory.
English
Locht, Robert mailto [Université de Liège - ULiège > Chemistry > Laboratory for Molecular Dynamics > >]
Dehareng, Dominique mailto [Université de Liège - ULiège > > Centre d'ingénierie des protéines >]
Leyh, Bernard mailto [Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de dynamique moléculaire >]
2014
Journal of Physics: B Atomic Molecular and Optical Physics
Institute of Physics
47
8
085101(9pp)
Yes (verified by ORBi)
International
0953-4075
Bristol
United Kingdom
[en] Synchrotron radiation ; Threshold photoelectron spectroscopy ; Quantum chemical calculations ; Vibrational structure ; Autoionization ; Electronic excitation ; 1,1-C2H2FCl
[en] The threshold photoelectron spectrum (TPES) of 1,1-C2H2FCl has been measured for the first time using synchrotron radiation. It has been compared to the HeI photoelectron spectrum (PES) obtained earlier [Tornow G. et al., Chem.Phys. 146 115 (1990)]. Eight photoelectron bands have been observed at 10.22 eV, 12.45 eV, 13.28 eV, 14.29 eV, 14.99 eV, 17.12 eV, 17.67 eV, and at 20.23 eV successively. Only the first three bands exhibit a rich and extensive vibrational structure. Their adiabatic ionization energies are measured and a detailed vibrational analysis is presented. The assignments of the electronic bands and of the vibrational wavenumbers were made by using ab initio quantum chemical calculations. These allowed us to provide the MO description of the eight electronic states in terms of ionization and double excitation. The good correlation between predicted vibrational wavenumbers and the experimental values provides a strong basis for the assignment of all the vibrational structures.
Laboratory for Molecular Dynamics
Union Européenne = European Union - UE = EU
TMR (EU-HPRI-1999CT-00028) and I3 (R II 3 CT-2004-506008)
Researchers ; Professionals
http://hdl.handle.net/2268/165285

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